2O2L

crystal structure of human heat-labile enterotoxin in complex with a blood group a antigen analog

• Total interactions analyzed: 190
• Total true interactions: 23
• Strongest Interaction:
  • Chains: D-H
  • Int. Res.: 104
  • Norm. En. per Res.: -5.4975
• Hub Node: D(5)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
D-E	-93.7736	-70.5201	-385.435	-549.7287	109	20	5	14652	5	46	51
D-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	1	1
D-G	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	1
D-H	-106.2989	-89.9852	-375.452	-571.7361	104	20	5	14112	5	42	45
D-K	0.0	0.0	-5.1322	-5.1322	20	0	0	437	0	2	4
E-F	-95.9272	-79.4859	-395.332	-570.7451	108	19	5	14579	5	47	50
E-G	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	2	1
E-H	0.0	0.0	-0.0006	-0.0006	2	0	0	2	0	1	1
F-G	-86.4495	-82.9992	-402.385	-571.8337	111	20	5	15402	5	46	49
F-H	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	2	1
G-H	-69.1232	-89.9074	-370.849	-529.8795	108	14	5	14077	5	45	47
H-K	0.0	-10.0483	-9.7423	-19.7906	23	0	0	534	1	8	11
H-L	-9.5195	0.765	-39.0412	-47.7958	30	1	0	1936	0	4	3
I-J	-89.1964	-77.5951	-391.079	-557.8705	111	22	5	14798	4	45	50
I-K	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	2	1
I-L	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	2	1
I-M	-90.0971	-84.5965	-393.008	-567.7016	111	17	5	14578	6	48	50
J-K	-90.5755	-79.6463	-376.625	-546.8468	107	19	5	14147	5	47	49
J-L	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	1	1
J-M	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	2	1
K-L	-85.422	-77.5753	-381.975	-544.9723	109	19	5	14919	6	46	49
K-M	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	1	1
L-M	-67.0996	-70.8459	-393.965	-531.9105	108	18	5	14553	5	45	47

Interface residues

• D-E: ALA1D, ALA32E, ALA46E, ALA64D, ALA64E, ALA97D, ALA98D, ARG35E, ARG67D, ARG67E, ARG73D, ARG73E, ASN94E, ASP22E, ASP59D, ASP70D, ASP70E, ASP83D, CYS86D, CYS9D, GLN3D, GLN49D, GLN49E, GLN61D, GLU102D, GLU11D, GLU29E, GLU36E, GLU51D, GLU51E, GLU66D, GLU66E, GLU79D, GLU79E, GLU7D, GLY33E, GLY45E, GLY54E, ILE17D, ILE24E, ILE39E, ILE40E, ILE5D, ILE65D, ILE65E, ILE74D, ILE74E, ILE82D, ILE96D, ILE99D, LEU25E, LEU72D, LEU72E, LEU77D, LEU77E, LEU85D, LEU8D, LYS103D, LYS23E, LYS34E, LYS43E, LYS62D, LYS62E, LYS63D, LYS63E, LYS69D, LYS69E, LYS81D, LYS84D, LYS91E, MET101D, MET31E, MET37E, MET68D, MET68E, PHE48E, PRO2D, PRO53D, PRO53E, PRO93E, SER100D, SER26E, SER30E, SER4D, SER60D, SER95D, SER95E, THR15D, THR28E, THR41E, THR47E, THR6D, THR71D, THR71E, THR75D, THR78D, THR78E, THR80D, THR92E, TRP88D, TYR12D, TYR27E, TYR76D, TYR76E, VAL38E, VAL50D, VAL50E, VAL52D, VAL52E
• D-F: ARG67D, ARG73F
• D-G: ARG67G, ARG73D
• D-H: ALA1H, ALA32D, ALA46D, ALA64D, ALA64H, ALA97H, ALA98H, ARG35D, ARG67D, ARG67H, ARG73D, ARG73H, ASN94D, ASP70D, ASP70H, ASP83H, CYS86H, CYS9H, GLN3H, GLN49D, GLN49H, GLN61H, GLU102H, GLU11H, GLU29D, GLU36D, GLU51D, GLU51H, GLU66D, GLU66H, GLU79D, GLU79H, GLU7H, GLY33D, GLY45D, ILE24D, ILE39D, ILE40D, ILE5H, ILE65D, ILE65H, ILE74D, ILE74H, ILE82H, ILE96H, ILE99H, LEU25D, LEU72D, LEU72H, LEU77D, LEU77H, LEU85H, LEU8H, LYS103H, LYS23D, LYS34D, LYS43D, LYS62D, LYS62H, LYS63D, LYS63H, LYS69D, LYS69H, LYS81H, LYS84H, LYS91D, LYS91H, MET101H, MET31D, MET37D, MET68D, MET68H, PHE48D, PRO2H, PRO53D, PRO53H, PRO93D, SER100H, SER26D, SER30D, SER4H, SER60H, SER95H, THR15H, THR28D, THR41D, THR47D, THR6H, THR71D, THR71H, THR75H, THR78D, THR78H, THR80H, THR92D, TRP88H, TYR12H, TYR27D, TYR76D, VAL38D, VAL50D, VAL50H, VAL52D, VAL52H
• D-K: ALA46D, ASN21K, ASP22K, GLY45D, ILE17K, ILE20K, LEU25D, LYS43D, LYS43K, LYS84K, PHE42D, SER26D, SER44D, SER44K, THR19K, THR41D, THR47D, THR6K, THR92D, TYR18K
• E-F: ALA1E, ALA32F, ALA64E, ALA64F, ALA97E, ALA98E, ARG35F, ARG67E, ARG67F, ARG73E, ARG73F, ASN94F, ASP59E, ASP70E, ASP70F, ASP83E, CYS86E, CYS9E, GLN3E, GLN49E, GLN49F, GLN56E, GLN61E, GLU102E, GLU11E, GLU29F, GLU36F, GLU51E, GLU51F, GLU66E, GLU66F, GLU79E, GLU79F, GLU7E, GLY33F, GLY54F, HIS57E, ILE24F, ILE39F, ILE40F, ILE58E, ILE5E, ILE65E, ILE65F, ILE74E, ILE74F, ILE82E, ILE96E, ILE99E, LEU25F, LEU72E, LEU72F, LEU77E, LEU77F, LEU85E, LEU8E, LYS103E, LYS23F, LYS34F, LYS43F, LYS62E, LYS62F, LYS63E, LYS63F, LYS69E, LYS69F, LYS81E, LYS84E, LYS91F, MET101E, MET31F, MET37F, MET68E, MET68F, PHE48F, PRO2E, PRO53E, PRO53F, PRO93F, SER100E, SER26F, SER30F, SER4E, SER60E, SER95E, SER95F, THR15E, THR28F, THR41F, THR47F, THR6E, THR71E, THR71F, THR75E, THR78E, THR78F, THR80E, THR92F, TRP88E, TYR12E, TYR27F, TYR76E, TYR76F, VAL38F, VAL50E, VAL50F, VAL52E, VAL52F
• E-G: ARG67E, ARG73G
• E-H: ARG67H, ARG73E
• F-G: ALA1F, ALA32G, ALA64F, ALA64G, ALA97F, ALA98F, ARG35G, ARG67F, ARG67G, ARG73F, ARG73G, ASN94G, ASP59F, ASP59G, ASP70F, ASP70G, ASP83F, CYS86F, CYS9F, GLN3F, GLN49F, GLN49G, GLN56F, GLN61F, GLN61G, GLU102F, GLU11F, GLU29G, GLU36G, GLU51F, GLU51G, GLU66F, GLU66G, GLU79F, GLU79G, GLU7F, GLY33G, HIS57F, ILE17F, ILE24G, ILE39G, ILE40G, ILE58F, ILE5F, ILE65F, ILE65G, ILE74F, ILE74G, ILE82F, ILE96F, ILE99F, LEU25G, LEU72F, LEU72G, LEU77F, LEU77G, LEU85F, LEU8F, LYS103F, LYS23G, LYS34G, LYS43G, LYS62F, LYS62G, LYS63F, LYS63G, LYS69F, LYS69G, LYS81F, LYS84F, LYS91G, MET101F, MET31G, MET37G, MET68F, MET68G, PHE48G, PRO2F, PRO53F, PRO53G, PRO93G, SER100F, SER26G, SER30G, SER4F, SER60F, SER95F, THR15F, THR28G, THR41G, THR47G, THR6F, THR71F, THR71G, THR75F, THR75G, THR78F, THR78G, THR80F, THR80G, THR92G, TRP88F, TYR12F, TYR27G, TYR76F, TYR76G, VAL38G, VAL50F, VAL50G, VAL52F, VAL52G
• F-H: ARG67F, ARG73H
• G-H: ALA1G, ALA32H, ALA64G, ALA64H, ALA97G, ALA98G, ARG35H, ARG67G, ARG67H, ARG73G, ARG73H, ASN94H, ASP59G, ASP70G, ASP70H, ASP83G, CYS86G, CYS9G, GLN3G, GLN49G, GLN49H, GLN61G, GLU102G, GLU11G, GLU29H, GLU36H, GLU51G, GLU51H, GLU66G, GLU66H, GLU79G, GLU79H, GLU7G, GLY33H, GLY54G, GLY54H, ILE17G, ILE24H, ILE39H, ILE40H, ILE58G, ILE5G, ILE65G, ILE65H, ILE74G, ILE74H, ILE82G, ILE96G, ILE99G, LEU25H, LEU72G, LEU72H, LEU77G, LEU77H, LEU85G, LEU8G, LYS103G, LYS23H, LYS34H, LYS43H, LYS62G, LYS62H, LYS63G, LYS63H, LYS69G, LYS69H, LYS81G, LYS84G, LYS91H, MET101G, MET31H, MET37H, MET68G, MET68H, PHE48H, PRO2G, PRO53G, PRO53H, PRO93H, SER100G, SER26H, SER30H, SER4G, SER60G, SER95G, SER95H, THR15G, THR28H, THR41H, THR47H, THR6G, THR71G, THR71H, THR75G, THR78G, THR78H, THR80G, THR92H, TRP88G, TYR12G, TYR27H, TYR76G, TYR76H, VAL38H, VAL50G, VAL50H, VAL52G, VAL52H
• H-K: ASN21H, ASN21K, ASP83H, ASP83K, GLN3H, GLN3K, GLU102H, GLU102K, GLU7H, ILE17H, ILE17K, ILE5H, LYS103H, LYS103K, LYS81K, LYS84H, LYS84K, SER10H, SER4H, SER4K, THR19H, THR6H, THR6K
• H-L: ALA46L, ASN14H, ASN89H, ASP22L, CYS86H, CYS9H, GLN16H, GLU11H, GLY45L, HIS13H, ILE17H, ILE20H, ILE5H, LEU25L, LEU85H, LYS23L, LYS43L, LYS84H, PHE42L, SER10H, SER26L, SER44L, THR15H, THR19H, THR41L, THR47L, THR6H, TYR12H, TYR18H, VAL87H
• I-J: ALA1I, ALA32J, ALA64I, ALA64J, ALA97I, ALA98I, ARG35J, ARG67I, ARG67J, ARG73I, ARG73J, ASN94J, ASP59I, ASP70I, ASP70J, ASP83I, CYS86I, CYS9I, GLN3I, GLN49I, GLN49J, GLN56I, GLN61I, GLU102I, GLU11I, GLU29J, GLU36J, GLU51I, GLU51J, GLU66I, GLU66J, GLU79I, GLU79J, GLU7I, GLY33J, GLY45J, HIS57I, ILE24J, ILE39J, ILE40J, ILE58I, ILE5I, ILE65I, ILE65J, ILE74I, ILE74J, ILE82I, ILE96I, ILE99I, LEU25J, LEU72I, LEU72J, LEU77I, LEU77J, LEU85I, LEU8I, LYS103I, LYS23J, LYS34J, LYS43J, LYS62I, LYS62J, LYS63I, LYS63J, LYS69I, LYS69J, LYS81I, LYS84I, LYS91I, LYS91J, MET101I, MET31J, MET37J, MET68I, MET68J, PHE48J, PRO2I, PRO53I, PRO53J, PRO93J, SER100I, SER26J, SER30J, SER4I, SER60I, SER95I, SER95J, THR15I, THR28J, THR41J, THR47J, THR6I, THR71I, THR71J, THR75I, THR75J, THR78I, THR78J, THR80I, THR80J, THR92J, TRP88I, TYR12I, TYR27J, TYR76I, TYR76J, VAL38J, VAL50I, VAL50J, VAL52I, VAL52J
• I-K: ARG67I, ARG73K
• I-L: ARG67L, ARG73I
• I-M: ALA1M, ALA32I, ALA46I, ALA64I, ALA64M, ALA97M, ALA98M, ARG35I, ARG67I, ARG67M, ARG73I, ARG73M, ASN94I, ASP59M, ASP70I, ASP70M, ASP83M, CYS86M, CYS9M, GLN3M, GLN49I, GLN49M, GLN61M, GLU102M, GLU11M, GLU29I, GLU36I, GLU51I, GLU51M, GLU66I, GLU66M, GLU79I, GLU79M, GLU7M, GLY33I, GLY45I, GLY54I, HIS57M, ILE17M, ILE24I, ILE39I, ILE40I, ILE58M, ILE5M, ILE65I, ILE65M, ILE74I, ILE74M, ILE82M, ILE96M, ILE99M, LEU25I, LEU72I, LEU72M, LEU77I, LEU77M, LEU85M, LEU8M, LYS103M, LYS23I, LYS34I, LYS43I, LYS62I, LYS62M, LYS63I, LYS63M, LYS69I, LYS69M, LYS81M, LYS84M, LYS91I, MET101M, MET31I, MET37I, MET68I, MET68M, PHE42I, PHE48I, PRO2M, PRO53I, PRO53M, PRO93I, SER100M, SER26I, SER30I, SER4M, SER60M, SER95I, SER95M, THR15M, THR28I, THR41I, THR47I, THR6M, THR71I, THR71M, THR75M, THR78I, THR78M, THR80M, THR92I, TRP88M, TYR12M, TYR27I, TYR76I, TYR76M, VAL38I, VAL50I, VAL50M, VAL52I, VAL52M
• J-K: ALA1J, ALA32K, ALA64J, ALA64K, ALA97J, ALA98J, ARG35K, ARG67J, ARG67K, ARG73J, ARG73K, ASN94K, ASP59J, ASP70J, ASP70K, ASP83J, CYS86J, CYS9J, GLN3J, GLN49J, GLN49K, GLN56J, GLN61J, GLU102J, GLU11J, GLU29K, GLU36K, GLU51J, GLU51K, GLU66J, GLU66K, GLU79J, GLU79K, GLU7J, GLY33K, GLY54K, HIS57J, ILE24K, ILE39K, ILE40K, ILE58J, ILE5J, ILE65J, ILE65K, ILE74J, ILE74K, ILE82J, ILE96J, ILE99J, LEU25K, LEU72J, LEU72K, LEU77J, LEU77K, LEU85J, LEU8J, LYS103J, LYS23K, LYS34K, LYS62J, LYS62K, LYS63J, LYS63K, LYS69J, LYS69K, LYS81J, LYS84J, LYS91K, MET101J, MET31K, MET37K, MET68J, MET68K, PHE48K, PRO2J, PRO53J, PRO53K, PRO93K, SER100J, SER26K, SER30K, SER4J, SER60J, SER95J, SER95K, THR15J, THR28K, THR41K, THR47K, THR6J, THR71J, THR71K, THR75J, THR78J, THR78K, THR80J, THR92K, TRP88J, TYR12J, TYR27K, TYR76J, TYR76K, VAL38K, VAL50J, VAL50K, VAL52J, VAL52K
• J-L: ARG67J, ARG73L
• J-M: ARG67M, ARG73J
• K-L: ALA1K, ALA32L, ALA46L, ALA64K, ALA64L, ALA97K, ALA98K, ARG35L, ARG67K, ARG67L, ARG73K, ARG73L, ASN94L, ASP59K, ASP59L, ASP70K, ASP70L, ASP83K, CYS86K, CYS9K, GLN3K, GLN49K, GLN49L, GLN56K, GLN61K, GLU102K, GLU11K, GLU29L, GLU36L, GLU51K, GLU51L, GLU66K, GLU66L, GLU79K, GLU79L, GLU7K, GLY33L, GLY45L, HIS57K, ILE24L, ILE39L, ILE40L, ILE58K, ILE5K, ILE65K, ILE65L, ILE74K, ILE74L, ILE82K, ILE96K, ILE99K, LEU25L, LEU72K, LEU72L, LEU77K, LEU77L, LEU85K, LEU8K, LYS103K, LYS23L, LYS34L, LYS43L, LYS62K, LYS62L, LYS63K, LYS63L, LYS69K, LYS69L, LYS81K, LYS84K, LYS91L, MET101K, MET31L, MET37L, MET68K, MET68L, PHE48L, PRO2K, PRO53K, PRO53L, PRO93L, SER100K, SER26L, SER30L, SER4K, SER60K, SER95K, THR15K, THR28L, THR41L, THR47L, THR6K, THR71K, THR71L, THR75K, THR78K, THR78L, THR80K, THR92L, TRP88K, TYR12K, TYR27L, TYR76K, TYR76L, VAL38L, VAL50K, VAL50L, VAL52K, VAL52L
• K-M: ARG67K, ARG73M
• L-M: ALA1L, ALA32M, ALA64L, ALA64M, ALA97L, ALA98L, ARG35M, ARG67L, ARG67M, ARG73L, ARG73M, ASN94M, ASP59L, ASP70L, ASP70M, ASP83L, CYS86L, CYS9L, GLN3L, GLN49L, GLN49M, GLN61L, GLU102L, GLU11L, GLU29M, GLU36M, GLU51L, GLU51M, GLU66L, GLU66M, GLU79L, GLU79M, GLU7L, GLY33M, GLY54L, GLY54M, ILE24M, ILE39M, ILE40M, ILE5L, ILE65L, ILE65M, ILE74L, ILE74M, ILE82L, ILE96L, ILE99L, LEU25M, LEU72L, LEU72M, LEU77L, LEU77M, LEU85L, LEU8L, LYS103L, LYS23M, LYS34M, LYS43M, LYS62L, LYS62M, LYS63L, LYS63M, LYS69L, LYS69M, LYS81L, LYS84L, LYS91M, MET101L, MET31M, MET37M, MET68L, MET68M, PHE48M, PRO2L, PRO53L, PRO53M, PRO93M, SER100L, SER26M, SER30M, SER4L, SER60L, SER95L, SER95M, THR15L, THR28M, THR41M, THR47M, THR6L, THR71L, THR71M, THR75L, THR75M, THR78L, THR78M, THR80L, THR80M, THR92M, TRP88L, TYR12L, TYR27M, TYR76L, TYR76M, VAL38M, VAL50L, VAL50M, VAL52L, VAL52M